(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane

C104H127F7N4O17S — CID 161101946

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane
SMILESC.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H30F3NO4.C26H31F2NO4.C26H32FNO5.C25H30FNO4S.CH4/c27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;27-18-6-22(25(31)32)29(12-18)24(30)20-7-19(17-1-2-17)23(8-21(20)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30;/h6-7,14-17,21H,1-5,8-13H2,(H,32,33);7-8,14-18,22H,1-6,9-13H2,(H,31,32);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,29,30);1H4/t14?,15?,16?,21-,25?;14?,15?,16?,18-,22+,26?;14?,15?,16?,18-,22-,26?;14?,15?,16?,21-,25?;/m0111./s1
InChIKeyUINXLQBNTHCGQY-WLJCKOPDSA-N
MW1870.22 g/mol
LogP19.66
Rot. Bonds24

About (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane (PubChem CID 161101946) has the molecular formula C104H127F7N4O17S and a molecular weight of 1870.22 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane
PubChem CID161101946
Molecular FormulaC104H127F7N4O17S
Molecular Weight1870.22 g/mol
Exact Mass1868.88
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane
SMILESC.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H30F3NO4.C26H31F2NO4.C26H32FNO5.C25H30FNO4S.CH4/c27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;27-18-6-22(25(31)32)29(12-18)24(30)20-7-19(17-1-2-17)23(8-21(20)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30;/h6-7,14-17,21H,1-5,8-13H2,(H,32,33);7-8,14-18,22H,1-6,9-13H2,(H,31,32);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,29,30);1H4/t14?,15?,16?,21-,25?;14?,15?,16?,18-,22+,26?;14?,15?,16?,18-,22-,26?;14?,15?,16?,21-,25?;/m0111./s1
InChIKeyUINXLQBNTHCGQY-WLJCKOPDSA-N
XLogP19.66
TPSA287.59 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.22
LogP ≤ 519.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane with MolForge

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Related Compounds

(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid
CID 118648854
(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 118648915
(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 118649150
3-[4-(1-Adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 118654039
(4R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 129315102
(4R,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-thiazolidine-4-carboxylic acid
CID 129315203
3-[4-(1-Adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 130184868
(4R)-3-[5-[2-[(3S,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-carboxypyrrolidin-3-yl]oxycyclopropyl]-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 144996043
[5-Cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formaldehyde;1-formylpyrrolidine-2-carboxylic acid;methanol
CID 144996318
[5-Cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid
CID 144996474
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-N-hydroxypyrrolidine-2-carboxamide;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(2S,4R)-4-fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 157098071
(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 157397615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane (CID 161101946) is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane is C.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1CSCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane?
The InChIKey is UINXLQBNTHCGQY-WLJCKOPDSA-N. The full InChI is InChI=1S/C26H30F3NO4.C26H31F2NO4.C26H32FNO5.C25H30FNO4S.CH4/c27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;27-18-6-22(25(31)32)29(12-18)24(30)20-7-19(17-1-2-17)23(8-21(20)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;26-20-7-22(31-12-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(28)27-13-32-11-21(27)24(29)30;/h6-7,14-17,21H,1-5,8-13H2,(H,32,33);7-8,14-18,22H,1-6,9-13H2,(H,31,32);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,29,30);1H4/t14?,15?,16?,21-,25?;14?,15?,16?,18-,22+,26?;14?,15?,16?,18-,22-,26?;14?,15?,16?,21-,25?;/m0111./s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane?
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane has a molecular weight of 1870.22 g/mol, XLogP of 19.66, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane is sourced from PubChem (CID 161101946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).